3-{2-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 745975
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: N1(C(=O)CN2C(=O)OCC2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)CN1CCOC1=O
• InChI: InChI=1S/C17H25N5O3/c1-12-15(19-11-18-12)9-20-6-13-2-3-14(8-20)22(7-13)16(23)10-21-4-5-25-17(21)24/h11,13-14H,2-10H2,1H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: ALONRAPXURMKCI-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-(2-{(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1661148
• LogD (pH = 7.4): -1.4011261
• Log P: -0.9421971
• Molar Refractivity: 91.522 cm^3
• Polarizability: 35.35918 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.31
• LOG S: -2.78
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 4